4-(2-methylpropanoyl)-1-(4-methylsulfanylphenyl)-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

C24H27NO4S — CID 91808587

IUPAC4-(2-methylpropanoyl)-1-(4-methylsulfanylphenyl)-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
SMILESCSc1ccc(N2C(=O)C(=O)C(C(=O)C(C)C)C2c2ccccc2OC(C)C)cc1
InChIInChI=1S/C24H27NO4S/c1-14(2)22(26)20-21(18-8-6-7-9-19(18)29-15(3)4)25(24(28)23(20)27)16-10-12-17(30-5)13-11-16/h6-15,20-21H,1-5H3
InChIKeyAPNKHTLONHFLJS-UHFFFAOYSA-N
MW425.55 g/mol
LogP4.69
Rot. Bonds7

About 4-(2-methylpropanoyl)-1-(4-methylsulfanylphenyl)-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

4-(2-methylpropanoyl)-1-(4-methylsulfanylphenyl)-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 91808587) has the molecular formula C24H27NO4S and a molecular weight of 425.55 g/mol. Its IUPAC name is 4-(2-methylpropanoyl)-1-(4-methylsulfanylphenyl)-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-(2-methylpropanoyl)-1-(4-methylsulfanylphenyl)-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
PubChem CID91808587
Molecular FormulaC24H27NO4S
Molecular Weight425.55 g/mol
Exact Mass425.17
IUPAC Name4-(2-methylpropanoyl)-1-(4-methylsulfanylphenyl)-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
SMILESCSc1ccc(N2C(=O)C(=O)C(C(=O)C(C)C)C2c2ccccc2OC(C)C)cc1
InChIInChI=1S/C24H27NO4S/c1-14(2)22(26)20-21(18-8-6-7-9-19(18)29-15(3)4)25(24(28)23(20)27)16-10-12-17(30-5)13-11-16/h6-15,20-21H,1-5H3
InChIKeyAPNKHTLONHFLJS-UHFFFAOYSA-N
XLogP4.69
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropanoyl)-1-(4-methylsulfanylphenyl)-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-(2-methylpropanoyl)-1-(4-methylsulfanylphenyl)-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 91808587) is 4-(2-methylpropanoyl)-1-(4-methylsulfanylphenyl)-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-(2-methylpropanoyl)-1-(4-methylsulfanylphenyl)-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-(2-methylpropanoyl)-1-(4-methylsulfanylphenyl)-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is CSc1ccc(N2C(=O)C(=O)C(C(=O)C(C)C)C2c2ccccc2OC(C)C)cc1.
What is the InChIKey of 4-(2-methylpropanoyl)-1-(4-methylsulfanylphenyl)-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is APNKHTLONHFLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4S/c1-14(2)22(26)20-21(18-8-6-7-9-19(18)29-15(3)4)25(24(28)23(20)27)16-10-12-17(30-5)13-11-16/h6-15,20-21H,1-5H3.
What are the key properties of 4-(2-methylpropanoyl)-1-(4-methylsulfanylphenyl)-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
4-(2-methylpropanoyl)-1-(4-methylsulfanylphenyl)-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 425.55 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropanoyl)-1-(4-methylsulfanylphenyl)-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 91808587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).